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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -2971.5307059 | -2971.8746019 | 0.3438960 | 0.0000000 | 2971.8746019 | ||||||
| cm-1 | 264.1 | 221.6 | 42.5 | ||||||||
| eV | -80859.463 | 0.033 | -80859.430 | -80868.821 | 0.027 | -80868.793 | 9.358 | 0.005 | 9.363 | 0.000 | 80868.821 |